sfBSE/output/H2/SF-CIS/h2_sf_cis_1,05.log
2021-01-21 18:12:22 +01:00

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Running Job 1 of 1 h2_1,05.inp
qchem h2_1,05.inp_36613.0 /mnt/beegfs/tmpdir/qchem36613/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,05.inp_36613.0 /mnt/beegfs/tmpdir/qchem36613/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:04 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36613//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 4
NElect 2
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
0 3
H 0 0 0
H 0 0 1.05
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = CC-PVQZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.5250000000
2 H 0.0000000000 0.0000000000 0.5250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.50397830 hartrees
There are 2 alpha and 0 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVQZ
There are 20 shells and 70 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
H ( 1)
H ( 2) 1.050000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 2.24E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 0.090382 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 0.4166999860 1.07e-03
2 26.4523594294 1.74e-01
3 26.4255228981 1.74e-01
4 26.4188424184 1.74e-01
5 26.4212527556 1.74e-01
6 26.4218346425 1.74e-01
7 26.4225431080 1.74e-01
8 26.4231518706 1.74e-01
9 26.4146697517 1.74e-01
10 26.4132054150 1.74e-01
11 26.4117016189 1.74e-01
12 26.4056832184 1.74e-01
13 26.4082212388 1.74e-01
14 26.4329859832 1.74e-01
15 26.4224152526 1.74e-01
16 26.2977692586 1.74e-01
17 -0.8085789534 3.78e-03
18 -0.8841987508 1.00e-03
19 -0.8903577523 9.41e-05
20 -0.8904176966 1.80e-05
21 -0.8904203801 3.74e-06
22 -0.8904205123 4.22e-07
23 -0.8904205141 1.14e-07
24 -0.8904205143 3.58e-08
25 -0.8904205143 2.20e-09
26 -0.8904205143 3.24e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8904205143
Total energy in the final basis set = -0.8904205143
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.122468 0.008413
2 0 20 0.009355 0.001052
3 0 20 0.000386 0.000059
4 16 4 0.000009 0.000002
5 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -6.0489
Total energy for state 1: -1.11271310 au
<S**2> : 0.0123
S( 2) --> S( 1) amplitude = 0.9531 alpha
S( 2) --> V( 1) amplitude = -0.2396 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.89042052 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6654 alpha
S( 1) --> V( 1) amplitude = -0.2256 alpha
S( 2) --> S( 2) amplitude = -0.5813 alpha
S( 2) --> V( 4) amplitude = -0.3920 alpha
Excited state 3: excitation energy (eV) = 5.4170
Total energy for state 3: -0.69135020 au
<S**2> : 0.1824
S( 1) --> S( 1) amplitude = 0.5952 alpha
S( 1) --> V( 1) amplitude = -0.2350 alpha
S( 2) --> S( 2) amplitude = 0.7581 alpha
Excited state 4: excitation energy (eV) = 7.1092
Total energy for state 4: -0.62916339 au
<S**2> : 0.9933
S( 2) --> S( 1) amplitude = 0.2576 alpha
S( 2) --> V( 1) amplitude = 0.9538 alpha
Excited state 5: excitation energy (eV) = 10.3240
Total energy for state 5: -0.51102007 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9932 alpha
Excited state 6: excitation energy (eV) = 10.3240
Total energy for state 6: -0.51102007 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9932 alpha
Excited state 7: excitation energy (eV) = 11.4617
Total energy for state 7: -0.46920914 au
<S**2> : 0.8434
S( 1) --> S( 1) amplitude = 0.3188 alpha
S( 2) --> S( 2) amplitude = -0.2801 alpha
S( 2) --> V( 4) amplitude = 0.8943 alpha
Excited state 8: excitation energy (eV) = 13.7853
Total energy for state 8: -0.38381934 au
<S**2> : 0.2051
S( 1) --> S( 2) amplitude = 0.7798 alpha
S( 1) --> V( 4) amplitude = 0.4171 alpha
S( 2) --> V( 5) amplitude = 0.4301 alpha
Excited state 9: excitation energy (eV) = 17.3036
Total energy for state 9: -0.25452581 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.4646 alpha
S( 2) --> V( 7) amplitude = 0.8816 alpha
Excited state 10: excitation energy (eV) = 17.3036
Total energy for state 10: -0.25452581 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.4646 alpha
S( 2) --> V( 6) amplitude = 0.8816 alpha
Excited state 11: excitation energy (eV) = 18.2377
Total energy for state 11: -0.22019819 au
<S**2> : 0.8207
S( 1) --> S( 2) amplitude = -0.4114 alpha
S( 2) --> V( 5) amplitude = 0.8910 alpha
Excited state 12: excitation energy (eV) = 18.5825
Total energy for state 12: -0.20752748 au
<S**2> : 0.9998
S( 1) --> S( 1) amplitude = 0.3125 alpha
S( 1) --> V( 1) amplitude = 0.9164 alpha
Excited state 13: excitation energy (eV) = 21.8448
Total energy for state 13: -0.08763904 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8795 alpha
S( 2) --> V( 7) amplitude = 0.4681 alpha
Excited state 14: excitation energy (eV) = 21.8448
Total energy for state 14: -0.08763904 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.8795 alpha
S( 2) --> V( 6) amplitude = -0.4681 alpha
Excited state 15: excitation energy (eV) = 22.5103
Total energy for state 15: -0.06318351 au
<S**2> : 0.9812
S( 1) --> S( 2) amplitude = -0.4592 alpha
S( 1) --> V( 4) amplitude = 0.8486 alpha
S( 1) --> V( 10) amplitude = 0.1506 alpha
Excited state 16: excitation energy (eV) = 26.1731
Total energy for state 16: 0.07142481 au
<S**2> : 0.9890
S( 1) --> V( 5) amplitude = -0.4666 alpha
S( 2) --> V( 8) amplitude = 0.8682 alpha
Excited state 17: excitation energy (eV) = 28.0695
Total energy for state 17: 0.14111492 au
<S**2> : 0.9928
S( 1) --> V( 4) amplitude = -0.1547 alpha
S( 2) --> V( 9) amplitude = 0.9753 alpha
Excited state 18: excitation energy (eV) = 29.8964
Total energy for state 18: 0.20825206 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9905 alpha
Excited state 19: excitation energy (eV) = 29.8964
Total energy for state 19: 0.20825206 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9905 alpha
Excited state 20: excitation energy (eV) = 30.3601
Total energy for state 20: 0.22529341 au
<S**2> : 0.9941
S( 1) --> V( 5) amplitude = 0.8655 alpha
S( 2) --> V( 8) amplitude = 0.4633 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
System time 0.00s
Wall time 5.47s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.7413 -0.2978
-- Virtual --
0.1888 0.2943 0.3803 0.3803 0.6220 0.6634 0.6634 0.9902
1.0318 1.1874 1.6178 1.6178 1.7989 1.8387 1.8387 2.0188
2.0188 2.1883 2.1883 2.3460 2.3460 2.4117 2.8713 3.0580
3.0580 3.1159 3.1828 4.2290 4.3028 4.3028 4.4555 4.5667
4.5667 5.5726 5.5726 5.7703 5.7703 5.7857 6.2153 6.2153
6.2652 6.2652 7.2666 7.2666 7.3755 8.0063 8.0063 8.1160
8.1160 8.2080 8.2080 8.3645 8.3645 8.6719 8.8954 9.2558
9.2558 9.4282 9.6183 9.6404 9.6404 9.9589 9.9784 9.9784
10.6364 12.7232 22.4454 26.0593
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 H -0.000000 1.000000
2 H 0.000000 1.000000
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -2.5905 XY -0.0000 YY -2.5905
XZ -0.0000 YZ 0.0000 ZZ -4.9864
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY 0.0000 XYY -0.0000
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -3.2999 XXXY 0.0000 XXYY -1.1000
XYYY 0.0000 YYYY -3.2999 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -3.1581 XYZZ -0.0000 YYZZ -3.1581
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -16.4915
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:142020ThuDec311:44:142020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.05\\HF=-0.890420514\\@
Total job time: 10.64s(wall), 3.65s(cpu)
Thu Dec 3 11:44:14 2020
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